(1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

C23H25FN2O4 — CID 90262260

IUPAC(1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESCC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CCF)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C23H25FN2O4/c1-13(27)17-8-15-11-23(30)20-9-14-2-3-16(28)10-18(14)22(23,4-6-26(20)7-5-24)12-19(15)25-21(17)29/h2-3,8,10,20,28,30H,4-7,9,11-12H2,1H3,(H,25,29)/t20-,22-,23-/m1/s1
InChIKeyXTWNPUTVFHXJTH-YMPZKCBVSA-N
MW412.46 g/mol
LogP1.65
Rot. Bonds3

About (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

(1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (PubChem CID 90262260) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.

Molecular Properties

Compound Name(1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
PubChem CID90262260
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name(1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESCC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CCF)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C23H25FN2O4/c1-13(27)17-8-15-11-23(30)20-9-14-2-3-16(28)10-18(14)22(23,4-6-26(20)7-5-24)12-19(15)25-21(17)29/h2-3,8,10,20,28,30H,4-7,9,11-12H2,1H3,(H,25,29)/t20-,22-,23-/m1/s1
InChIKeyXTWNPUTVFHXJTH-YMPZKCBVSA-N
XLogP1.65
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The IUPAC name of (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (CID 90262260) is (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.
What is the SMILES notation for (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The canonical SMILES for (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is CC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CCF)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.
What is the InChIKey of (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The InChIKey is XTWNPUTVFHXJTH-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-13(27)17-8-15-11-23(30)20-9-14-2-3-16(28)10-18(14)22(23,4-6-26(20)7-5-24)12-19(15)25-21(17)29/h2-3,8,10,20,28,30H,4-7,9,11-12H2,1H3,(H,25,29)/t20-,22-,23-/m1/s1.
What are the key properties of (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
(1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one has a molecular weight of 412.46 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is sourced from PubChem (CID 90262260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).